ethyl 1-ethyl-4-hydroxy-2-methoxy-5-oxo-2-phenylpyrrole-3-carboxylate

C16H19NO5 — CID 54706218

IUPACethyl 1-ethyl-4-hydroxy-2-methoxy-5-oxo-2-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(CC)C1(OC)c1ccccc1
InChIInChI=1S/C16H19NO5/c1-4-17-14(19)13(18)12(15(20)22-5-2)16(17,21-3)11-9-7-6-8-10-11/h6-10,18H,4-5H2,1-3H3
InChIKeyZTWIPBXYJJAFRC-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.72
Rot. Bonds5

About ethyl 1-ethyl-4-hydroxy-2-methoxy-5-oxo-2-phenylpyrrole-3-carboxylate

ethyl 1-ethyl-4-hydroxy-2-methoxy-5-oxo-2-phenylpyrrole-3-carboxylate (PubChem CID 54706218) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is ethyl 1-ethyl-4-hydroxy-2-methoxy-5-oxo-2-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-4-hydroxy-2-methoxy-5-oxo-2-phenylpyrrole-3-carboxylate
PubChem CID54706218
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Nameethyl 1-ethyl-4-hydroxy-2-methoxy-5-oxo-2-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(CC)C1(OC)c1ccccc1
InChIInChI=1S/C16H19NO5/c1-4-17-14(19)13(18)12(15(20)22-5-2)16(17,21-3)11-9-7-6-8-10-11/h6-10,18H,4-5H2,1-3H3
InChIKeyZTWIPBXYJJAFRC-UHFFFAOYSA-N
XLogP1.72
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[3-acetyl-4-hydroxy-1-(2-hydroxyethyl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]benzoate
CID 3240575
ethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate
CID 54737685
ethyl 4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]-2H-pyrrole-3-carboxylate
CID 54737680
Methyl 4-(3-acetyl-4-hydroxy-5-oxo-1-phenethyl-2,5-dihydro-1H-pyrrol-2-yl)benzoate
CID 73335991
methyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxy-amino]methyl]benzoate
CID 54698232
tert-butyl 4-[[(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)-methoxy-amino]methyl]benzoate
CID 54698233
methyl 1-benzyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54736168
Dimethyl 1-cyclohexyl-2-hydroxy-5-oxo-2-phenylpyrrole-3,4-dicarboxylate
CID 101859308
(2S,3R)-N-(2-hydroxyethyl)-3-phenyl-N-[(1S)-1-phenylethyl]oxirane-2-carboxamide
CID 101954648
(2R,3S)-N-(2-hydroxyethyl)-3-phenyl-N-[(1S)-1-phenylethyl]oxirane-2-carboxamide
CID 101954654
Ditert-butyl 1-cyclohexyl-2-hydroxy-5-oxo-2-phenylpyrrole-3,4-dicarboxylate
CID 134853644
Ethyl 5-[ethoxy(phenyl)methyl]-1-methyl-6-oxo-2-phenylpyridine-3-carboxylate
CID 134913831

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-4-hydroxy-2-methoxy-5-oxo-2-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-4-hydroxy-2-methoxy-5-oxo-2-phenylpyrrole-3-carboxylate (CID 54706218) is ethyl 1-ethyl-4-hydroxy-2-methoxy-5-oxo-2-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-4-hydroxy-2-methoxy-5-oxo-2-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-4-hydroxy-2-methoxy-5-oxo-2-phenylpyrrole-3-carboxylate is CCOC(=O)C1=C(O)C(=O)N(CC)C1(OC)c1ccccc1.
What is the InChIKey of ethyl 1-ethyl-4-hydroxy-2-methoxy-5-oxo-2-phenylpyrrole-3-carboxylate?
The InChIKey is ZTWIPBXYJJAFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-4-17-14(19)13(18)12(15(20)22-5-2)16(17,21-3)11-9-7-6-8-10-11/h6-10,18H,4-5H2,1-3H3.
What are the key properties of ethyl 1-ethyl-4-hydroxy-2-methoxy-5-oxo-2-phenylpyrrole-3-carboxylate?
ethyl 1-ethyl-4-hydroxy-2-methoxy-5-oxo-2-phenylpyrrole-3-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4-hydroxy-2-methoxy-5-oxo-2-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 54706218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).